N-butyl-4-{[2-(4-methoxyphenyl)ethyl]amino}-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 762642
• Molecular Formular: C22H28N4O2S
• Molecular Mass: 412.54832
• Monoisotopic Mass: 412.19329716
• SMILES: c1(c(c2c(s1)ncnc2NCCc1ccc(cc1)OC)C)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1sc2c(c1C)c(NCCc1ccc(cc1)OC)ncn2)C
• InChI: InChI=1S/C22H28N4O2S/c1-5-6-13-26(3)22(27)19-15(2)18-20(24-14-25-21(18)29-19)23-12-11-16-7-9-17(28-4)10-8-16/h7-10,14H,5-6,11-13H2,1-4H3,(H,23,24,25)
• InChIKey: GIDQSZGGPUURKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-4-{[2-(4-methoxyphenyl)ethyl]amino}-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: N-butyl-4-{[2-(4-methoxyphenyl)ethyl]amino}-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: N-butyl-4-{[2-(4-methoxyphenyl)ethyl]amino}-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.011621
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.482131
• LogD (pH = 7.4): 4.483654
• Log P: 4.483673
• Molar Refractivity: 119.9238 cm^3
• Polarizability: 44.728264 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.57
• LOG S: -5.25
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6